2-[1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)piperidin-4-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]-3-methylpyrrolidin-2-yl]acetic acid

C24H28ClF3N4O4 — CID 123618605

IUPAC2-[1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)piperidin-4-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]-3-methylpyrrolidin-2-yl]acetic acid
SMILESCOc1cc(N2CCC(Oc3ncc(N4CCC(C)C4CC(=O)O)cc3C(F)(F)F)CC2)c(Cl)cn1
InChIInChI=1S/C24H28ClF3N4O4/c1-14-3-8-32(19(14)11-22(33)34)15-9-17(24(26,27)28)23(30-12-15)36-16-4-6-31(7-5-16)20-10-21(35-2)29-13-18(20)25/h9-10,12-14,16,19H,3-8,11H2,1-2H3,(H,33,34)
InChIKeyGEDKYNOOAWDJMO-UHFFFAOYSA-N
MW528.96 g/mol
LogP4.89
Rot. Bonds7

About 2-[1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)piperidin-4-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]-3-methylpyrrolidin-2-yl]acetic acid

2-[1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)piperidin-4-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]-3-methylpyrrolidin-2-yl]acetic acid (PubChem CID 123618605) has the molecular formula C24H28ClF3N4O4 and a molecular weight of 528.96 g/mol. Its IUPAC name is 2-[1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)piperidin-4-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]-3-methylpyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)piperidin-4-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]-3-methylpyrrolidin-2-yl]acetic acid
PubChem CID123618605
Molecular FormulaC24H28ClF3N4O4
Molecular Weight528.96 g/mol
Exact Mass528.18
IUPAC Name2-[1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)piperidin-4-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]-3-methylpyrrolidin-2-yl]acetic acid
SMILESCOc1cc(N2CCC(Oc3ncc(N4CCC(C)C4CC(=O)O)cc3C(F)(F)F)CC2)c(Cl)cn1
InChIInChI=1S/C24H28ClF3N4O4/c1-14-3-8-32(19(14)11-22(33)34)15-9-17(24(26,27)28)23(30-12-15)36-16-4-6-31(7-5-16)20-10-21(35-2)29-13-18(20)25/h9-10,12-14,16,19H,3-8,11H2,1-2H3,(H,33,34)
InChIKeyGEDKYNOOAWDJMO-UHFFFAOYSA-N
XLogP4.89
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.96
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)piperidin-4-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]-3-methylpyrrolidin-2-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)piperidin-4-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]-3-methylpyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)piperidin-4-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]-3-methylpyrrolidin-2-yl]acetic acid (CID 123618605) is 2-[1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)piperidin-4-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]-3-methylpyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)piperidin-4-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]-3-methylpyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)piperidin-4-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]-3-methylpyrrolidin-2-yl]acetic acid is COc1cc(N2CCC(Oc3ncc(N4CCC(C)C4CC(=O)O)cc3C(F)(F)F)CC2)c(Cl)cn1.
What is the InChIKey of 2-[1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)piperidin-4-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]-3-methylpyrrolidin-2-yl]acetic acid?
The InChIKey is GEDKYNOOAWDJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClF3N4O4/c1-14-3-8-32(19(14)11-22(33)34)15-9-17(24(26,27)28)23(30-12-15)36-16-4-6-31(7-5-16)20-10-21(35-2)29-13-18(20)25/h9-10,12-14,16,19H,3-8,11H2,1-2H3,(H,33,34).
What are the key properties of 2-[1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)piperidin-4-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]-3-methylpyrrolidin-2-yl]acetic acid?
2-[1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)piperidin-4-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]-3-methylpyrrolidin-2-yl]acetic acid has a molecular weight of 528.96 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)piperidin-4-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]-3-methylpyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 123618605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).